5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole

C29H29N3O4 — CID 56988061

IUPAC5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(C(C#Cc2ccc(-c3nc(C)no3)cc2)Cc2nc(C)co2)cc1OC1CCCC1
InChIInChI=1S/C29H29N3O4/c1-19-18-34-28(30-19)17-24(13-10-21-8-11-22(12-9-21)29-31-20(2)32-36-29)23-14-15-26(33-3)27(16-23)35-25-6-4-5-7-25/h8-9,11-12,14-16,18,24-25H,4-7,17H2,1-3H3
InChIKeyGEFDZIQVFVHTMR-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.05
Rot. Bonds7

About 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole

5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 56988061) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
PubChem CID56988061
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(C(C#Cc2ccc(-c3nc(C)no3)cc2)Cc2nc(C)co2)cc1OC1CCCC1
InChIInChI=1S/C29H29N3O4/c1-19-18-34-28(30-19)17-24(13-10-21-8-11-22(12-9-21)29-31-20(2)32-36-29)23-14-15-26(33-3)27(16-23)35-25-6-4-5-7-25/h8-9,11-12,14-16,18,24-25H,4-7,17H2,1-3H3
InChIKeyGEFDZIQVFVHTMR-UHFFFAOYSA-N
XLogP6.05
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole (CID 56988061) is 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole is COc1ccc(C(C#Cc2ccc(-c3nc(C)no3)cc2)Cc2nc(C)co2)cc1OC1CCCC1.
What is the InChIKey of 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GEFDZIQVFVHTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-18-34-28(30-19)17-24(13-10-21-8-11-22(12-9-21)29-31-20(2)32-36-29)23-14-15-26(33-3)27(16-23)35-25-6-4-5-7-25/h8-9,11-12,14-16,18,24-25H,4-7,17H2,1-3H3.
What are the key properties of 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole?
5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 483.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 56988061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).